Information card for entry 1544268

Structure parameters

• Chemical name: C7
• Formula: C28 H31 Cl2 Co N5
• Calculated formula: C28 H31 Cl2 Co N5
• SMILES: [Co]123(Cl)(Cl)[N](C)(c4c5[n]1cccc5ccc4)[C@@H]1CCCC[C@H]1[N]2(C)c1cccc2ccc[n]3c12.N#CC
• Title of publication: The effects of chelating N4ligand coordination on Co(ii)-catalysed photochemical conversion of CO2to CO: reaction mechanism and DFT calculations
• Authors of publication: Wang, Feng; Cao, Bei; To, Wai-Pong; Tse, Chun-Wai; Li, Kai; Chang, Xiao-Yong; Zang, Chao; Chan, Sharon Lai-Fung; Che, Chi-Ming
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 7408
• a: 11.1898 ± 0.001 Å
• b: 8.5968 ± 0.0008 Å
• c: 14.2382 ± 0.0013 Å
• α: 90°
• β: 103.253 ± 0.003°
• γ: 90°
• Cell volume: 1333.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No